       #  Energy/Hartree           dE/eV        Osc.Str.   DX/a.u.   DY/a.u.   DZ/a.u.
       1   -640.55684272      3.09460634      0.00000000   0.00000   0.00000   0.00000
       2   -640.54994689      3.28224207      0.00081780  -0.00533   0.08064   0.11777
       3   -640.54152804      3.51131899      0.00000000   0.00000   0.00000   0.00000
       4   -640.41079263      7.06862942      0.60457075  -2.13598  -0.62285  -1.43254
